CID 16072302

(2s)-2-[[2-[3-[(1r,3r,4r,5r)-6-amino-4-[tert-butyl(dimethyl)silyl]oxy-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-8,8-dioxo-2,9-dioxa-8$l^{6}-thiaspiro[4.4]non-6-en-3-yl]-5-methyl-2,6-dioxo-pyrimidin-1-yl]acetyl]amino]pentanedioic acid

Structural Information

Molecular Formula
C31H52N4O13SSi2
SMILES
CC1=CN(C(=O)N(C1=O)CC(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@H]2[C@@H]([C@]3([C@H](O2)CO[Si](C)(C)C(C)(C)C)C(=CS(=O)(=O)O3)N)O[Si](C)(C)C(C)(C)C
InChI
InChI=1S/C31H52N4O13SSi2/c1-18-14-35(28(42)34(25(18)39)15-22(36)33-19(27(40)41)12-13-23(37)38)26-24(47-51(10,11)30(5,6)7)31(20(32)17-49(43,44)48-31)21(46-26)16-45-50(8,9)29(2,3)4/h14,17,19,21,24,26H,12-13,15-16,32H2,1-11H3,(H,33,36)(H,37,38)(H,40,41)/t19-,21+,24-,26+,31+/m0/s1
InChIKey
UJEWAOQMOXEHRA-MFELMSQOSA-N
Compound name
(2S)-2-[[2-[3-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2lambda6-thiaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]acetyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

776.279 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 777.28628 226.3
[M+Na]+ 799.26822 232.9
[M-H]- 775.27172 228.5
[M+NH4]+ 794.31282 229.7
[M+K]+ 815.24216 223.7
[M+H-H2O]+ 759.27626 213.8
[M+HCOO]- 821.27720 231.6
[M+CH3COO]- 835.29285 286.1
[M+Na-2H]- 797.25367 244.1
[M]+ 776.27845 244.1
[M]- 776.27955 244.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.